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NCID-ZINC01561762

 MMsINC code: MMs02223882
Type: Ionized
Formula: C7H11FNO3-
SMILES:   FC(CC(C)C)(C(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H12FNO3/c1-4(2)3-7(8,5(9)10)6(11)12/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.167 g/mol  logS: -2.0085  SlogP: -0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231322  Sterimol/B1: 3.26767  Sterimol/B2: 3.82092  Sterimol/B3: 3.87933
  Sterimol/B4: 4.16491  Sterimol/L: 10.0253 
 
 Surface and Volume Properties
  Accessible surface: 345.252  Positive charged surface: 196.103  Negative charged surface: 149.15  Volume: 156.375
  Hydrophobic surface: 127.674  Hydrophilic surface: 217.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02223881
NCID-ZINC01561762